General Information of the Compound
| Compound ID |
CP0859572
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| Compound Name |
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(3R,4S)-4-[[(2S)-1-[[(2S)-1-[[(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[7-amino-1-[[2-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxoheptan-3-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C162H258N44O47
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| Molecular Weight |
3574.107
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCN)CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C162H258N44O47/c1-80(2)62-110(148(239)184-102-42-30-36-99(102)138(229)193-119(72-129(223)224)154(245)196-112(64-82(5)6)150(241)187-103(37-20-25-57-164)140(231)182-94(34-19-24-56-163)69-124(216)175-76-125(217)176-77-126(218)203-133(89(14)210)161(252)253)195-151(242)113(66-92-44-48-96(212)49-45-92)192-139(230)100-74-172-75-120(100)201-144(235)104(38-21-26-58-165)185-135(226)85(10)178-134(225)84(9)179-137(228)98-35-29-41-101(98)183-145(236)108(52-54-122(168)214)189-141(232)105(39-22-27-59-166)186-142(233)107(43-31-61-174-162(170)171)188-149(240)111(63-81(3)4)194-143(234)106(40-23-28-60-167)190-159(250)131(87(12)208)205-155(246)114(67-93-46-50-97(213)51-47-93)197-153(244)117(70-123(169)215)198-146(237)109(53-55-127(219)220)191-160(251)132(88(13)209)206-156(247)115(65-91-32-17-16-18-33-91)200-158(249)130(83(7)8)204-136(227)86(11)180-147(238)118(71-128(221)222)199-157(248)121(78-207)202-152(243)116(181-90(15)211)68-95-73-173-79-177-95/h16-18,32-33,44-51,73,79-89,94,98-121,130-133,172,207-210,212-213H,19-31,34-43,52-72,74-78,163-167H2,1-15H3,(H2,168,214)(H2,169,215)(H,173,177)(H,175,216)(H,176,217)(H,178,225)(H,179,228)(H,180,238)(H,181,211)(H,182,231)(H,183,236)(H,184,239)(H,185,226)(H,186,233)(H,187,241)(H,188,240)(H,189,232)(H,190,250)(H,191,251)(H,192,230)(H,193,229)(H,194,234)(H,195,242)(H,196,245)(H,197,244)(H,198,237)(H,199,248)(H,200,249)(H,201,235)(H,202,243)(H,203,218)(H,204,227)(H,205,246)(H,206,247)(H,219,220)(H,221,222)(H,223,224)(H,252,253)(H4,170,171,174)/t84-,85-,86-,87+,88+,89+,94?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,130-,131-,132-,133-/m0/s1
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| InChIKey |
MMQGVOPSRJHGEW-GEUSAECCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2